Mass distribution descriptors in modelling of sorption properties
The objective of present work is to construct structure-property models for the prediction of applied thermochemical properties of polyatomic molecules based on the mass distribution descriptors. The performance of the model was assessed based on the values of coefficients of determination and root mean square deviations. The results were compared with existing literature values, and it was observed that the mass distribution descriptors not relying on quantum-chemical information exhibit a similar performance compared to quantum-chemical QSPR models and can at least form the reliable foundation for the construction of the quantitative structure-property models. Conclusions were made about the possible applicability of the model.
2 Tulegenov AS, Abramova GV, Avchukir Kh, Nauryzbaev MK, Imanbekov KI (2012) Chem Bull Kazakh Univ 2:164-170. Crossref
3 Baskin II, Palyulin VA, Zefirov NS (2001) Moscow University Chemistry Bulletin 42:387.
4 Tulegenov AS, Kenzhaliev BK, Berkinbayeva AN, Khusainov II (2015) Chem Bull Kazakh Univ 2:54-60. Crossref
5 Katritzky AR, Tamm K, Kuanar M, Fara DC (2004) J Chem Inf Model 44:136-142. Crossref
6 Pankow J (1991) J Chromatogr 547:488-493. Crossref
This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.
Authors retain copyright and grant the journal right of first publication with the work simultaneously licensed under a Creative Commons Attribution License (CC BY-NC-ND 4.0) that allows others to share the work with an acknowledgement of the work's authorship and initial publication in this journal.